3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C27H27N3O2S — CID 110552375

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CCc4ccccc4)C3=O)CC2)c1
InChIInChI=1S/C27H27N3O2S/c1-20-7-5-10-22(19-20)28-14-16-29(17-15-28)25-24(23-11-6-18-33-23)26(31)30(27(25)32)13-12-21-8-3-2-4-9-21/h2-11,18-19H,12-17H2,1H3
InChIKeyVXGVTAMKIMDGBT-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.20
Rot. Bonds6

About 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552375) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552375
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CCc4ccccc4)C3=O)CC2)c1
InChIInChI=1S/C27H27N3O2S/c1-20-7-5-10-22(19-20)28-14-16-29(17-15-28)25-24(23-11-6-18-33-23)26(31)30(27(25)32)13-12-21-8-3-2-4-9-21/h2-11,18-19H,12-17H2,1H3
InChIKeyVXGVTAMKIMDGBT-UHFFFAOYSA-N
XLogP4.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552998
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554133
1-(2-morpholin-4-ylethyl)-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553661
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552332
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552375) is 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4cccs4)C(=O)N(CCc4ccccc4)C3=O)CC2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VXGVTAMKIMDGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-20-7-5-10-22(19-20)28-14-16-29(17-15-28)25-24(23-11-6-18-33-23)26(31)30(27(25)32)13-12-21-8-3-2-4-9-21/h2-11,18-19H,12-17H2,1H3.
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 457.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).